ChemSpider 2D Image | 2,4,6-Trimethylborazine | C3H12B3N3

2,4,6-Trimethylborazine

  • Molecular FormulaC3H12B3N3
  • Average mass122.580 Da
  • Monoisotopic mass123.131042 Da
  • ChemSpider ID122069

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,4,6-Trimethylborazin [German] [ACD/IUPAC Name]
2,4,6-Trimethylborazine [ACD/IUPAC Name]
2,4,6-Triméthylborazine [French] [ACD/IUPAC Name]
Borazine, 2,4,6-trimethyl- [ACD/Index Name]
2,4,6-Trimethylborazin
5314-85-2 [RN]
B,B,B-Trimethylborazine
BORAZINE,2,4,6-TRIMETHYL-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 108.9±23.0 °C at 760 mmHg
Vapour Pressure: 25.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 19.7±22.6 °C
Index of Refraction: 1.388
Molar Refractivity: 35.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 36 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 18.0±5.0 dyne/cm
Molar Volume: 149.4±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.463  (Modified Grain method)
    Subcooled liquid VP: 0.578 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.468E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6892
   Biowin2 (Non-Linear Model)     :   0.7804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9283  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.2779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  77.1 Pa (0.578 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-006 
       Mackay model           :  3.11E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6120 E-12 cm3/molecule-sec
      Half-Life =    17.477 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703
      Log Koc:  2.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       8681  hours   (361.7 days)
    Half-Life from Model Lake :  9.48E+004  hours   (3950 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            420          1000       
   Water     40.3            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 523 hr

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